N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide

C16H25N5O6 — CID 159150951

IUPACN-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
SMILESCC(C)(C)NCCOCCNC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O6/c1-16(2,3)19-7-9-27-8-6-17-15(22)11-18-13-5-4-12(20(23)24)10-14(13)21(25)26/h4-5,10,18-19H,6-9,11H2,1-3H3,(H,17,22)
InChIKeyKJGXPELRWAVVJK-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.44
Rot. Bonds11

About N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide

N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide (PubChem CID 159150951) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
PubChem CID159150951
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC NameN-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
SMILESCC(C)(C)NCCOCCNC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O6/c1-16(2,3)19-7-9-27-8-6-17-15(22)11-18-13-5-4-12(20(23)24)10-14(13)21(25)26/h4-5,10,18-19H,6-9,11H2,1-3H3,(H,17,22)
InChIKeyKJGXPELRWAVVJK-UHFFFAOYSA-N
XLogP1.44
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinitroanilino)-N-ethylacetamide
CID 60653895
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
2-(2,4-dinitroanilino)acetate
CID 4738135
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
4-(2,4-dinitroanilino)-3-oxobutanoic acid
CID 155683066
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide?
The IUPAC name of N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide (CID 159150951) is N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide.
What is the SMILES notation for N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide?
The canonical SMILES for N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide is CC(C)(C)NCCOCCNC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide?
The InChIKey is KJGXPELRWAVVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-16(2,3)19-7-9-27-8-6-17-15(22)11-18-13-5-4-12(20(23)24)10-14(13)21(25)26/h4-5,10,18-19H,6-9,11H2,1-3H3,(H,17,22).
What are the key properties of N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide?
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide has a molecular weight of 383.41 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide is sourced from PubChem (CID 159150951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).